681
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
8
8
7
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
3
4
4
4
4
5
5
6
6
7
7
8
8
9
10
10
9
21
11
22
6
19
20
5
6
12
13
7
8
14
15
9
16
10
17
11
11
18
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
2
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
-2.2392
-3.3557
4.4081
2.1628
0.704
2.9862
-0.0999
0.1434
-1.4642
-1.2209
-2.0247
2.5111
2.3332
2.849
2.6457
0.3315
0.7594
-1.6445
4.5468
4.7362
-3.1541
-3.5639
1.9626
-0.5612
0.2624
-0.0212
-0.1603
0.1008
0.9759
-1.4267
0.8456
-1.557
-0.4208
-0.8817
0.8564
-0.7888
0.9593
1.9659
-2.3195
-2.5496
1.0868
-0.5285
1.6866
-1.5074
0.0548
0.3868
0.3445
-0.6613
-0.385
0.6289
-0.2919
-0.2187
-0.0326
0.0407
0.1336
-1.2481
-1.2993
1.2541
1.2192
-0.4187
-0.2869
0.1686
-0.2388
-0.2089
0.2377
0.4721
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000002A900000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
18.63
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.376
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 18411698815616744384
12251169 10 18336262431474704496
12932764 1 17632570557228583102
13024252 1 13406787813918322623
14325111 11 18411418367538085596
15219456 202 18059298656393979366
15310529 11 14620526583701806095
16945 1 18337965561795389591
17846911 113 18342737420610839217
20510252 161 18343586217817938648
20645464 45 18060422412943193102
20871998 184 18200316644330923263
21040471 1 18265343815144450351
22445834 79 17895183390516357346
23402539 116 18341321275794639815
23402655 69 18267570318598203973
2748010 2 18193570960474824879
369184 2 18201997733353704774
53812653 166 18271524200074478465
6333449 129 18341609295963879597
75552 356 18408602586868045176
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
209.66
5.32
1.51
0.72
4.61
0.13
-0.02
0.59
1.19
-1.1
-0.03
0.22
-0.01
0.11
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
430.729
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
121.4
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2012.02.08
1
10
11
6
2
9
4
8
12
7
5
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
18
1 -0.53
10 -0.15
11 0.08
16 0.15
17 0.15
18 0.15
19 0.36
2 -0.53
20 0.36
21 0.45
22 0.45
3 -0.99
4 0.14
5 -0.14
6 0.27
7 -0.15
8 -0.15
9 0.08
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
5
1 1 donor
1 2 donor
1 3 cation
1 3 donor
6 5 7 8 9 10 11 rings
11
0
0
0
0
0
0
0
1
18